CID 3008216

4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C22H22O4S
SMILES
C1C(=O)C(C(=C(C1=O)CC2=CC=CC=C2)SC3=CC=CC=C3)COCCO
InChI
InChI=1S/C22H22O4S/c23-11-12-26-15-19-21(25)14-20(24)18(13-16-7-3-1-4-8-16)22(19)27-17-9-5-2-6-10-17/h1-10,19,23H,11-15H2
InChIKey
NECAKEPTEKTMBK-UHFFFAOYSA-N
Compound name
4-benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.12387 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13115 190.0
[M+Na]+ 405.11309 195.7
[M-H]- 381.11659 197.7
[M+NH4]+ 400.15769 201.2
[M+K]+ 421.08703 189.5
[M+H-H2O]+ 365.12113 180.8
[M+HCOO]- 427.12207 204.8
[M+CH3COO]- 441.13772 215.0
[M+Na-2H]- 403.09854 188.9
[M]+ 382.12332 192.5
[M]- 382.12442 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.